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{
"id": "mp-759891",
"created_at": "2022-09-04T14:39:15.125241Z",
"structure_string": "Li4 V4 Cr4 P8 H8 O40\n1.0\n-5.200938 0.000000 0.000000\n1.969488 7.094227 0.000000\n-0.215396 -1.363993 -19.282193\nLi V Cr P H O\n4 4 4 8 8 40\ndirect\n0.787525 0.011710 0.139476 Li\n0.713310 0.488295 0.359822 Li\n0.463072 0.239125 0.609742 Li\n0.212437 0.988889 0.859978 Li\n0.380400 0.381684 0.123969 V\n0.120534 0.119003 0.374981 V\n0.870904 0.869400 0.624924 V\n0.620823 0.619120 0.874965 V\n0.000354 0.999911 0.999818 Cr\n0.750357 0.749889 0.249774 Cr\n0.502276 0.502085 0.499358 Cr\n0.252175 0.252145 0.749379 Cr\n0.417942 0.745731 0.031072 P\n0.330423 0.011067 0.218450 P\n0.170121 0.489242 0.281040 P\n0.083077 0.756006 0.468620 P\n0.920612 0.240332 0.531158 P\n0.832925 0.506235 0.718614 P\n0.670647 0.990320 0.781176 P\n0.582703 0.254912 0.968344 P\n0.922187 0.276137 0.070929 H\n0.843530 0.490192 0.172852 H\n0.657189 0.009485 0.327087 H\n0.579861 0.225446 0.428428 H\n0.408448 0.761015 0.576561 H\n0.330421 0.975680 0.678406 H\n0.157982 0.511142 0.826515 H\n0.078882 0.724000 0.928915 H\n0.253094 0.886601 0.044003 O\n0.709457 0.835438 0.053981 O\n0.608466 0.331541 0.046695 O\n0.299664 0.574387 0.076337 O\n0.047119 0.200404 0.081055 O\n0.035043 0.928682 0.198357 O\n0.691341 0.546728 0.171950 O\n0.493917 0.865759 0.205921 O\n0.462440 0.171658 0.170848 O\n0.139588 0.413642 0.202992 O\n0.809696 0.953227 0.327760 O\n0.006051 0.634116 0.294072 O\n0.465104 0.571658 0.301546 O\n0.360860 0.086879 0.296790 O\n0.038142 0.328337 0.328919 O\n0.202790 0.926580 0.423390 O\n0.792048 0.665387 0.445285 O\n0.454552 0.301130 0.418376 O\n0.244809 0.612653 0.456883 O\n0.886524 0.166357 0.452767 O\n0.106547 0.834368 0.546559 O\n0.755257 0.384024 0.544808 O\n0.561001 0.704915 0.577160 O\n0.216692 0.321190 0.550540 O\n0.790142 0.078942 0.578852 O\n0.952400 0.676842 0.673446 O\n0.636904 0.916582 0.702745 O\n0.541801 0.415647 0.695344 O\n0.994918 0.363011 0.706897 O\n0.205247 0.051338 0.668181 O\n0.856270 0.584367 0.796599 O\n0.540400 0.828979 0.828876 O\n0.504999 0.133871 0.794808 O\n0.310359 0.454878 0.827287 O\n0.966823 0.071167 0.800545 O\n0.954243 0.799857 0.918677 O\n0.700729 0.425930 0.923364 O\n0.392221 0.669283 0.953017 O\n0.290759 0.164941 0.945940 O\n0.747188 0.113626 0.956060 O\n",
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"elements": [
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"formula_full": "Li4 V4 Cr4 P8 H8 O40",
"formula_reduced": "LiVCrP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -514.30560966,
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"spacegroup": 1
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{
"id": "mp-1046474",
"created_at": "2022-09-04T14:39:15.124513Z",
"structure_string": "Ba2 Ca2 Tl2 Co3 O10\n1.0\n3.902502 0.000000 0.000000\n-0.065177 3.932878 0.000000\n-1.901150 -1.954129 18.424019\nBa Ca Tl Co O\n2 2 2 3 10\ndirect\n0.157985 0.193804 0.284427 Ba\n0.840935 0.920026 0.714598 Ba\n0.945604 0.024401 0.909631 Ca\n0.060459 0.105175 0.089499 Ca\n0.718464 0.816064 0.436665 Tl\n0.271742 0.381750 0.562053 Tl\n0.397594 0.481010 0.826488 Co\n0.605148 0.642157 0.172590 Co\n0.504515 0.567330 0.999675 Co\n0.898402 0.482437 0.828266 O\n0.323061 0.388439 0.676532 O\n0.398507 0.982231 0.828346 O\n0.772089 0.718947 0.549913 O\n0.505325 0.067860 0.999976 O\n0.604722 0.141219 0.171078 O\n0.674669 0.701564 0.322443 O\n0.104637 0.641651 0.170525 O\n0.229240 0.165983 0.448994 O\n0.004865 0.567824 0.999265 O\n",
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"elements": [
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"formula_full": "Ba2 Ca2 Tl2 Co3 O10",
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{
"id": "mp-779142",
"created_at": "2022-09-04T14:39:15.125847Z",
"structure_string": "Na8 Cu4 C8 S2 O32\n1.0\n0.000000 6.838248 7.156511\n6.784187 0.000000 7.156511\n6.784187 6.838248 0.000000\nNa Cu C S O\n8 4 8 2 32\ndirect\n0.288131 0.711869 0.711869 Na\n0.710330 0.289670 0.710330 Na\n0.960330 0.539670 0.960330 Na\n0.538131 0.961869 0.961869 Na\n0.711869 0.288131 0.288131 Na\n0.289670 0.710330 0.289670 Na\n0.539670 0.960330 0.539670 Na\n0.961869 0.538131 0.538131 Na\n0.125000 0.125000 0.625000 Cu\n0.125000 0.125000 0.125000 Cu\n0.125000 0.625000 0.125000 Cu\n0.625000 0.125000 0.125000 Cu\n0.333476 0.338917 0.979993 C\n0.911083 0.916524 0.902387 C\n0.347613 0.979993 0.338917 C\n0.979993 0.347613 0.333476 C\n0.270007 0.902387 0.916524 C\n0.902387 0.270007 0.911083 C\n0.338917 0.333476 0.347613 C\n0.916524 0.911083 0.270007 C\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.310625 0.483037 0.974441 O\n0.936487 0.680852 0.690620 O\n0.213658 0.316278 0.986261 O\n0.933722 0.036342 0.766196 O\n0.483804 0.986261 0.316278 O\n0.029584 0.769316 0.921671 O\n0.692042 0.690620 0.680852 O\n0.680852 0.936487 0.692042 O\n0.921671 0.279429 0.029584 O\n0.986261 0.483804 0.213658 O\n0.766963 0.939375 0.018103 O\n0.690620 0.692042 0.936487 O\n0.231897 0.974441 0.483037 O\n0.974441 0.231897 0.310625 O\n0.480684 0.220416 0.970571 O\n0.279429 0.921671 0.769316 O\n0.970571 0.328329 0.480684 O\n0.769316 0.029584 0.279429 O\n0.275559 0.018103 0.939375 O\n0.018103 0.275559 0.766963 O\n0.559380 0.557958 0.313513 O\n0.483037 0.310625 0.231897 O\n0.263739 0.766196 0.036342 O\n0.328329 0.970571 0.220416 O\n0.569148 0.313513 0.557958 O\n0.557958 0.559380 0.569148 O\n0.220416 0.480684 0.328329 O\n0.766196 0.263739 0.933722 O\n0.316278 0.213658 0.483804 O\n0.036342 0.933722 0.263739 O\n0.313513 0.569148 0.559380 O\n0.939375 0.766963 0.275559 O\n",
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"elements": [
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"density_atomic": 0.08132419321768539,
"volume": 664.0090465509437,
"volume_molar": 7.405103600450325,
"formula_full": "Na8 Cu4 C8 S2 O32",
"formula_reduced": "Na4Cu2C4SO16",
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"energy": -361.27718434,
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"spacegroup": 70
},
{
"id": "mp-8234",
"created_at": "2022-09-04T14:39:15.182652Z",
"structure_string": "Ba2 Te6\n1.0\n8.087979 0.000000 0.000000\n0.000000 8.087979 0.000000\n0.000000 0.000000 4.414176\nBa Te\n2 6\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.802550 0.697450 0.503109 Te\n0.302550 0.802550 0.496891 Te\n0.000000 0.500000 0.107531 Te\n0.500000 0.000000 0.892469 Te\n0.197450 0.302550 0.503109 Te\n0.697450 0.197450 0.496891 Te\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.982170912509023,
"density_atomic": 0.027705137628276647,
"volume": 288.7551077109602,
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"formula_full": "Ba2 Te6",
"formula_reduced": "BaTe3",
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"energy": -32.31056846,
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{
"id": "mp-1183756",
"created_at": "2022-09-04T14:39:15.207253Z",
"structure_string": "Co6 I2\n1.0\n3.195042 -5.533974 0.000000\n3.195042 5.533974 0.000000\n0.000000 0.000000 3.873233\nCo I\n6 2\ndirect\n0.126945 0.253889 0.250000 Co\n0.746111 0.873055 0.250000 Co\n0.126945 0.873055 0.250000 Co\n0.873055 0.746111 0.750000 Co\n0.253889 0.126945 0.750000 Co\n0.873055 0.126945 0.750000 Co\n0.333333 0.666667 0.750000 I\n0.666667 0.333333 0.250000 I\n",
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{
"id": "mp-1206696",
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"structure_string": "Er2 Ag1 Sb3\n1.0\n8.998827 0.000000 0.000000\n0.000000 8.998827 0.000000\n0.000000 0.000000 39.588004\nEr Ag Sb\n2 1 3\ndirect\n0.500000 0.500000 0.243001 Er\n0.500000 0.500000 0.756999 Er\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.691011 Sb\n0.500000 0.500000 0.308989 Sb\n0.500000 0.500000 0.000000 Sb\n",
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{
"id": "mp-1021712",
"created_at": "2022-09-04T14:39:15.301994Z",
"structure_string": "Mg12 V2 Sn2\n1.0\n5.025876 0.000000 0.000000\n0.000000 6.366635 0.000000\n0.000000 0.000000 10.797239\nMg V Sn\n12 2 2\ndirect\n0.000000 0.247575 0.082148 Mg\n0.000000 0.752425 0.082148 Mg\n0.000000 0.500000 0.834295 Mg\n0.500000 0.244639 0.914699 Mg\n0.500000 0.755361 0.914699 Mg\n0.500000 0.500000 0.667231 Mg\n0.000000 0.747575 0.582148 Mg\n0.000000 0.252425 0.582148 Mg\n0.000000 0.000000 0.334295 Mg\n0.500000 0.744639 0.414699 Mg\n0.500000 0.255361 0.414699 Mg\n0.500000 0.000000 0.167231 Mg\n0.000000 0.500000 0.332276 V\n0.000000 0.000000 0.832276 V\n0.500000 0.500000 0.172503 Sn\n0.500000 0.000000 0.672503 Sn\n",
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"formula_full": "Mg12 V2 Sn2",
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{
"id": "mp-690161",
"created_at": "2022-09-04T14:39:15.668503Z",
"structure_string": "Li9 Mn20 O40\n1.0\n8.764587 0.000000 0.000000\n4.342935 9.208760 0.000000\n4.381135 0.023264 9.211606\nLi Mn O\n9 20 40\ndirect\n0.425709 0.846190 0.551227 Li\n0.816323 0.645215 0.950099 Li\n0.214947 0.455032 0.349687 Li\n0.974169 0.952659 0.852804 Li\n0.625017 0.251923 0.747526 Li\n0.379263 0.751871 0.251766 Li\n0.785684 0.548747 0.647364 Li\n0.178364 0.352756 0.050089 Li\n0.574288 0.150781 0.447564 Li\n0.505048 0.000133 0.998096 Mn\n0.693842 0.896333 0.200125 Mn\n0.894014 0.802927 0.397657 Mn\n0.704595 0.899951 0.697142 Mn\n0.006482 0.999709 0.500418 Mn\n0.095436 0.698300 0.599673 Mn\n0.299118 0.602528 0.798252 Mn\n0.096262 0.707291 0.098194 Mn\n0.411955 0.797958 0.898662 Mn\n0.498084 0.502775 0.999825 Mn\n0.697821 0.396237 0.201909 Mn\n0.797517 0.598519 0.298296 Mn\n0.497614 0.498279 0.498268 Mn\n0.907922 0.303048 0.398233 Mn\n0.105973 0.199840 0.601976 Mn\n0.192900 0.403216 0.702138 Mn\n0.895927 0.296606 0.901506 Mn\n0.303115 0.102146 0.800584 Mn\n0.304498 0.101677 0.306404 Mn\n0.589457 0.206138 0.100096 Mn\n0.469433 0.901468 0.713134 O\n0.295926 0.991791 0.981954 O\n0.632820 0.813875 0.892982 O\n0.459863 0.918326 0.194900 O\n0.831714 0.707295 0.115642 O\n0.656815 0.792877 0.378586 O\n0.916628 0.886924 0.202685 O\n0.017566 0.617540 0.291846 O\n0.757369 0.983083 0.508778 O\n0.864297 0.714798 0.594415 O\n0.135062 0.803431 0.419264 O\n0.937759 0.892086 0.687852 O\n0.229930 0.508321 0.519235 O\n0.057449 0.594373 0.782975 O\n0.323714 0.687892 0.605836 O\n0.415903 0.413728 0.694937 O\n0.187768 0.791961 0.900504 O\n0.267161 0.520703 0.993695 O\n0.541395 0.606015 0.817210 O\n0.366731 0.696249 0.079408 O\n0.626219 0.309350 0.921830 O\n0.456285 0.397187 0.180593 O\n0.729318 0.482749 0.005451 O\n0.805427 0.213973 0.095589 O\n0.577249 0.585830 0.304392 O\n0.649423 0.316104 0.396284 O\n0.935092 0.408908 0.213864 O\n0.759594 0.498474 0.480237 O\n0.078577 0.105621 0.317737 O\n0.165814 0.280140 0.409028 O\n0.889359 0.196864 0.587220 O\n0.250693 0.019716 0.497335 O\n0.975911 0.384857 0.704641 O\n0.049559 0.116872 0.792607 O\n0.320124 0.207907 0.616559 O\n0.157744 0.297846 0.881970 O\n0.565405 0.077756 0.804355 O\n0.371318 0.184446 0.108332 O\n0.717459 0.006916 0.016856 O\n0.544404 0.094383 0.283228 O\n",
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],
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"density": 4.022948690563852,
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"volume": 743.4777308882857,
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"formula_full": "Li9 Mn20 O40",
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},
{
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{
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{
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"structure_string": "K2 La2 Ge2 S8\n1.0\n6.742214 0.000000 0.000000\n0.000000 6.718913 0.000000\n0.000000 2.636052 8.319243\nK La Ge S\n2 2 2 8\ndirect\n0.485126 0.271547 0.934438 K\n0.985126 0.728453 0.065562 K\n0.000142 0.767610 0.554348 La\n0.500142 0.232390 0.445652 La\n0.474160 0.783419 0.312709 Ge\n0.974160 0.216581 0.687291 Ge\n0.729981 0.980162 0.732410 S\n0.471392 0.585551 0.152097 S\n0.243183 0.013853 0.720315 S\n0.435176 0.591002 0.570724 S\n0.971392 0.414449 0.847903 S\n0.743183 0.986147 0.279685 S\n0.229981 0.019838 0.267590 S\n0.935176 0.408998 0.429276 S\n",
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"elements": [
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"formula_full": "K2 La2 Ge2 S8",
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{
"id": "mp-1209783",
"created_at": "2022-09-04T14:39:15.137770Z",
"structure_string": "Sm8 In24 Pt8\n1.0\n9.825217 0.000000 0.000000\n0.000000 9.825217 0.000000\n0.000000 0.000000 9.825217\nSm In Pt\n8 24 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.250000 0.000000 0.500000 Sm\n0.750000 0.000000 0.500000 Sm\n0.500000 0.250000 0.000000 Sm\n0.500000 0.750000 0.000000 Sm\n0.000000 0.500000 0.250000 Sm\n0.000000 0.500000 0.750000 Sm\n0.000000 0.152583 0.314329 In\n0.000000 0.847417 0.685671 In\n0.000000 0.847417 0.314329 In\n0.000000 0.152583 0.685671 In\n0.314329 0.000000 0.152583 In\n0.652583 0.500000 0.185671 In\n0.685671 0.000000 0.847417 In\n0.347417 0.500000 0.814329 In\n0.314329 0.000000 0.847417 In\n0.347417 0.500000 0.185671 In\n0.685671 0.000000 0.152583 In\n0.652583 0.500000 0.814329 In\n0.152583 0.314329 0.000000 In\n0.500000 0.814329 0.347417 In\n0.847417 0.685671 0.000000 In\n0.500000 0.185671 0.652583 In\n0.152583 0.685671 0.000000 In\n0.500000 0.185671 0.347417 In\n0.847417 0.314329 0.000000 In\n0.500000 0.814329 0.652583 In\n0.185671 0.652583 0.500000 In\n0.814329 0.347417 0.500000 In\n0.185671 0.347417 0.500000 In\n0.814329 0.652583 0.500000 In\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n0.750000 0.750000 0.250000 Pt\n0.750000 0.250000 0.750000 Pt\n0.250000 0.250000 0.750000 Pt\n0.250000 0.750000 0.250000 Pt\n0.250000 0.750000 0.750000 Pt\n0.750000 0.250000 0.250000 Pt\n",
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]
}